1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole

C221H283Cl2N3O10S2 — CID 157079583

About 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole

1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole (PubChem CID 157079583) has the molecular formula C221H283Cl2N3O10S2 and a molecular weight of 3276.75 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole
• PubChem CID: 157079583
• Molecular Formula: C221H283Cl2N3O10S2
• Molecular Weight: 3276.75 g/mol
• Exact Mass: 3273.05
• IUPAC Name: 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole
• SMILES: CC(C)CCc1cccs1.CC(C)Cc1ccc(C(C)(C)C)cc1.CC(C)Cc1ccc(Cl)cc1.CC(C)[C@@H]1C[C@H]1c1ccccc1.CC(C)c1ccc(-c2cnco2)cc1.CC(C)c1ccc(-c2cscn2)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1ccc(Oc2ccccc2N)cc1.CC(C)c1ccc2c(c1)COOC2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1Oc1ccccc1.COC(=O)c1cccc(C(C)C)c1.Cc1ccc(CC(C)C)cc1.Cc1cccc(-c2ccc(C(C)C)cc2)c1.Cc1cccc(CC(C)C)c1
• InChI: InChI=1S/C16H18.C15H17NO.2C15H16O.C15H22.C14H22.C13H20.C12H13NO.C12H13NS.C12H16.2C11H14O2.2C11H16.C10H13Cl.C10H12O2.C9H11Cl.C9H14S/c1-12(2)14-7-9-15(10-8-14)16-6-4-5-13(3)11-16;1-11(2)12-7-9-13(10-8-12)17-15-6-4-3-5-14(15)16;1-12(2)14-10-6-7-11-15(14)16-13-8-4-3-5-9-13;1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)10-3-5-11(6-4-10)12-7-13-8-14-12;1-9(2)10-3-5-11(6-4-10)12-7-14-8-13-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)9-3-4-10-6-12-13-7-11(10)5-9;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)7-11-6-4-5-10(3)8-11;1-8(2)7-9-3-5-10(11)6-4-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-5-9(10)6-4-8;1-8(2)5-6-9-4-3-7-10-9/h4-12H,1-3H3;3-11H,16H2,1-2H3;2*3-12H,1-2H3;8-12,14H,3-7H2,1-2H3;6-9,11H,10H2,1-5H3;6-10H,1-5H3;2*3-9H,1-2H3;3-7,9,11-12H,8H2,1-2H3;3-5,8H,6-7H2,1-2H3;4-8H,1-3H3;4-7,9H,8H2,1-3H3;4-6,8-9H,7H2,1-3H3;3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;3-4,7-8H,5-6H2,1-2H3/t;;;;;;;;;11-,12-;;;;;;;;/m.........0......../s1
• InChIKey: ADJLVIYMPSVFRS-VTLPNHKDSA-N
• XLogP: 66.80
• TPSA: 155.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3276.75
LogP ≤ 5	66.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole?

The IUPAC name of 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole (CID 157079583) is 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole.

What is the SMILES notation for 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole?

The canonical SMILES for 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole is CC(C)CCc1cccs1.CC(C)Cc1ccc(C(C)(C)C)cc1.CC(C)Cc1ccc(Cl)cc1.CC(C)[C@@H]1C[C@H]1c1ccccc1.CC(C)c1ccc(-c2cnco2)cc1.CC(C)c1ccc(-c2cscn2)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1ccc(Oc2ccccc2N)cc1.CC(C)c1ccc2c(c1)COOC2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccccc1Oc1ccccc1.COC(=O)c1cccc(C(C)C)c1.Cc1ccc(CC(C)C)cc1.Cc1cccc(-c2ccc(C(C)C)cc2)c1.Cc1cccc(CC(C)C)c1.

What is the InChIKey of 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole?

The InChIKey is ADJLVIYMPSVFRS-VTLPNHKDSA-N. The full InChI is InChI=1S/C16H18.C15H17NO.2C15H16O.C15H22.C14H22.C13H20.C12H13NO.C12H13NS.C12H16.2C11H14O2.2C11H16.C10H13Cl.C10H12O2.C9H11Cl.C9H14S/c1-12(2)14-7-9-15(10-8-14)16-6-4-5-13(3)11-16;1-11(2)12-7-9-13(10-8-12)17-15-6-4-3-5-14(15)16;1-12(2)14-10-6-7-11-15(14)16-13-8-4-3-5-9-13;1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)10-3-5-11(6-4-10)12-7-13-8-14-12;1-9(2)10-3-5-11(6-4-10)12-7-14-8-13-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)9-3-4-10-6-12-13-7-11(10)5-9;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)7-11-6-4-5-10(3)8-11;1-8(2)7-9-3-5-10(11)6-4-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-5-9(10)6-4-8;1-8(2)5-6-9-4-3-7-10-9/h4-12H,1-3H3;3-11H,16H2,1-2H3;2*3-12H,1-2H3;8-12,14H,3-7H2,1-2H3;6-9,11H,10H2,1-5H3;6-10H,1-5H3;2*3-9H,1-2H3;3-7,9,11-12H,8H2,1-2H3;3-5,8H,6-7H2,1-2H3;4-8H,1-3H3;4-7,9H,8H2,1-3H3;4-6,8-9H,7H2,1-3H3;3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;3-4,7-8H,5-6H2,1-2H3/t;;;;;;;;;11-,12-;;;;;;;;/m.........0......../s1.

What are the key properties of 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole?

1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole has a molecular weight of 3276.75 g/mol, XLogP of 66.80, 36 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole is sourced from PubChem (CID 157079583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).